2-(3-ethoxy-3-oxopropyl)sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid

C13H14N2O5S2 — CID 16637351

IUPAC2-(3-ethoxy-3-oxopropyl)sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCOC(=O)CCSc1nc2sc(C(=O)O)c(C)c2c(=O)[nH]1
InChIInChI=1S/C13H14N2O5S2/c1-3-20-7(16)4-5-21-13-14-10(17)8-6(2)9(12(18)19)22-11(8)15-13/h3-5H2,1-2H3,(H,18,19)(H,14,15,17)
InChIKeyVWTBRIYTNDKUOV-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.04
Rot. Bonds6

About 2-(3-ethoxy-3-oxopropyl)sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid

2-(3-ethoxy-3-oxopropyl)sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 16637351) has the molecular formula C13H14N2O5S2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-(3-ethoxy-3-oxopropyl)sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-(3-ethoxy-3-oxopropyl)sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID16637351
Molecular FormulaC13H14N2O5S2
Molecular Weight342.40 g/mol
Exact Mass342.03
IUPAC Name2-(3-ethoxy-3-oxopropyl)sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCOC(=O)CCSc1nc2sc(C(=O)O)c(C)c2c(=O)[nH]1
InChIInChI=1S/C13H14N2O5S2/c1-3-20-7(16)4-5-21-13-14-10(17)8-6(2)9(12(18)19)22-11(8)15-13/h3-5H2,1-2H3,(H,18,19)(H,14,15,17)
InChIKeyVWTBRIYTNDKUOV-UHFFFAOYSA-N
XLogP2.04
TPSA109.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-3-oxopropyl)sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-(3-ethoxy-3-oxopropyl)sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 16637351) is 2-(3-ethoxy-3-oxopropyl)sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-(3-ethoxy-3-oxopropyl)sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-(3-ethoxy-3-oxopropyl)sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is CCOC(=O)CCSc1nc2sc(C(=O)O)c(C)c2c(=O)[nH]1.
What is the InChIKey of 2-(3-ethoxy-3-oxopropyl)sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is VWTBRIYTNDKUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5S2/c1-3-20-7(16)4-5-21-13-14-10(17)8-6(2)9(12(18)19)22-11(8)15-13/h3-5H2,1-2H3,(H,18,19)(H,14,15,17).
What are the key properties of 2-(3-ethoxy-3-oxopropyl)sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
2-(3-ethoxy-3-oxopropyl)sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 342.40 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-3-oxopropyl)sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 16637351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).